BIX01294 (hydrochloride hydrate) - ≥98% , CAS No.1808255-64-2

CAS: 1808255-64-2 Cat. No.: B1259983 PubChem CID: 73357457

QUALITÀ & PUREZZA ≥98%

Storage

Room temperature

Shipped In

Normal

Specifiche

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)CC5=CC=CC=C5)OC)OC.O.Cl.Cl.Cl

IUPAC Name

N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine;hydrate;trihydrochloride

InChIKey

BZOWJAYUMMHCDW-UHFFFAOYSA-N

INCHI

1S/C28H38N6O2.3ClH.H2O/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21;;;;/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31);3*1H;1H2

Isomeri SMILES

CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)CC5=CC=CC=C5)OC)OC.O.Cl.Cl.Cl

PubChem CID

73357457

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Quinazolinamines Phenylmethylamines Anisoles Dialkylarylamines Benzylamines 1,4-diazepanes Alkyl aryl ethers Aminopyrimidines and derivatives Aralkylamines Imidolactams Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Quinazolinamine - Quinazoline - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Dialkylarylamine - 1,4-diazepane - Alkyl aryl ether - Aminopyrimidine - Diazepane - Aralkylamine - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Hydrochloride - Organic oxide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 618.000 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 616.246 Da
• Monoisotopic Mass: 616.246 Da
• Topological Polar Surface Area: 67.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 656.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

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